83G
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C01 | O02 | sing | 1.43Å | 1.40Å | |
C28 | C27 | doub | 1.38Å | 1.38Å | Aromatic |
C28 | C29 | sing | 1.38Å | 1.38Å | Aromatic |
C27 | C26 | sing | 1.38Å | 1.39Å | Aromatic |
C29 | C30 | doub | 1.38Å | 1.38Å | Aromatic |
C04 | C05 | doub | 1.38Å | 1.39Å | Aromatic |
C04 | C03 | sing | 1.39Å | 1.40Å | Aromatic |
O02 | C03 | sing | 1.36Å | 1.39Å | |
C26 | C25 | doub | 1.40Å | 1.38Å | Aromatic |
C05 | N06 | sing | 1.32Å | 1.32Å | Aromatic |
C03 | C08 | doub | 1.40Å | 1.42Å | Aromatic |
C30 | C25 | sing | 1.40Å | 1.38Å | Aromatic |
O15 | C14 | doub | 1.21Å | 1.18Å | |
C18 | C17 | sing | 1.53Å | 1.52Å | |
C18 | N19 | sing | 1.47Å | 1.44Å | |
C25 | C23 | sing | 1.48Å | 1.53Å | |
C17 | N16 | sing | 1.47Å | 1.45Å | |
N06 | C07 | doub | 1.33Å | 1.36Å | Aromatic |
C08 | C07 | sing | 1.40Å | 1.38Å | Aromatic |
C08 | C11 | sing | 1.47Å | 1.42Å | Aromatic |
C14 | N16 | sing | 1.35Å | 1.47Å | |
C14 | C12 | sing | 1.49Å | 1.53Å | |
N16 | C21 | sing | 1.47Å | 1.48Å | |
N19 | C23 | sing | 1.35Å | 1.45Å | |
N19 | C20 | sing | 1.47Å | 1.44Å | |
C23 | O24 | doub | 1.22Å | 1.18Å | |
C07 | N09 | sing | 1.38Å | 1.34Å | Aromatic |
C11 | C12 | sing | 1.46Å | 1.54Å | |
C11 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
C12 | O13 | doub | 1.22Å | 1.18Å | |
C20 | C21 | sing | 1.53Å | 1.54Å | |
C21 | C22 | sing | 1.53Å | 1.53Å | |
N09 | C10 | sing | 1.35Å | 1.31Å | Aromatic |
C10 | H1 | sing | 1.08Å | 1.08Å | |
C01 | H2 | sing | 1.09Å | 1.10Å | |
C01 | H3 | sing | 1.09Å | 1.10Å | |
C01 | H4 | sing | 1.09Å | 1.10Å | |
C04 | H5 | sing | 1.08Å | 1.08Å | |
C05 | H6 | sing | 1.08Å | 1.08Å | |
C17 | H7 | sing | 1.09Å | 1.10Å | |
C17 | H8 | sing | 1.09Å | 1.10Å | |
C18 | H9 | sing | 1.09Å | 1.10Å | |
C18 | H10 | sing | 1.09Å | 1.10Å | |
C20 | H11 | sing | 1.09Å | 1.10Å | |
C20 | H12 | sing | 1.09Å | 1.10Å | |
C21 | H13 | sing | 1.09Å | 1.10Å | |
C22 | H14 | sing | 1.09Å | 1.10Å | |
C22 | H15 | sing | 1.09Å | 1.10Å | |
C22 | H16 | sing | 1.09Å | 1.10Å | |
C26 | H17 | sing | 1.08Å | 1.08Å | |
C27 | H18 | sing | 1.08Å | 1.08Å | |
C28 | H19 | sing | 1.08Å | 1.08Å | |
C29 | H20 | sing | 1.08Å | 1.08Å | |
C30 | H21 | sing | 1.08Å | 1.08Å | |
N09 | H22 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C01 | O02 | C03 | 113.4° | 117.0° |
O02 | C01 | H2 | 109.5° | 109.5° |
O02 | C01 | H3 | 109.5° | 109.5° |
O02 | C01 | H4 | 109.5° | 109.5° |
C27 | C28 | C29 | 120.1° | 120.2° |
C28 | C27 | C26 | 120.2° | 120.2° |
C28 | C27 | H18 | 119.9° | 119.9° |
C27 | C28 | H19 | 119.9° | 119.9° |
C28 | C29 | C30 | 119.7° | 120.2° |
C29 | C28 | H19 | 120.0° | 119.9° |
C28 | C29 | H20 | 120.1° | 119.9° |
C27 | C26 | C25 | 119.6° | 119.8° |
C27 | C26 | H17 | 120.2° | 120.1° |
C26 | C27 | H18 | 119.9° | 119.9° |
C29 | C30 | C25 | 120.2° | 119.8° |
C30 | C29 | H20 | 120.1° | 119.9° |
C29 | C30 | H21 | 119.9° | 120.1° |
C05 | C04 | C03 | 120.3° | 119.2° |
C04 | C05 | N06 | 120.2° | 121.6° |
C05 | C04 | H5 | 119.8° | 120.3° |
C04 | C05 | H6 | 119.9° | 119.2° |
C04 | C03 | O02 | 119.5° | 121.0° |
C04 | C03 | C08 | 118.0° | 118.0° |
C03 | C04 | H5 | 119.8° | 120.5° |
O02 | C03 | C08 | 122.5° | 121.0° |
C26 | C25 | C30 | 120.2° | 119.7° |
C26 | C25 | C23 | 121.0° | 120.2° |
C25 | C26 | H17 | 120.2° | 120.1° |
C05 | N06 | C07 | 121.7° | 121.8° |
N06 | C05 | H6 | 119.9° | 119.2° |
C03 | C08 | C07 | 118.4° | 119.7° |
C03 | C08 | C11 | 136.2° | 134.3° |
C30 | C25 | C23 | 118.9° | 120.1° |
C25 | C30 | H21 | 119.9° | 120.1° |
O15 | C14 | N16 | 117.0° | 120.0° |
O15 | C14 | C12 | 118.0° | 120.0° |
C17 | C18 | N19 | 109.3° | 108.7° |
C18 | C17 | N16 | 114.4° | 108.7° |
C18 | C17 | H7 | 108.2° | 109.6° |
C18 | C17 | H8 | 108.2° | 109.8° |
C17 | C18 | H9 | 109.5° | 109.6° |
C17 | C18 | H10 | 109.5° | 109.6° |
C18 | N19 | C23 | 123.8° | 120.6° |
C18 | N19 | C20 | 109.6° | 118.8° |
N19 | C18 | H9 | 109.5° | 109.6° |
N19 | C18 | H10 | 109.5° | 109.6° |
C25 | C23 | N19 | 117.9° | 120.0° |
C25 | C23 | O24 | 120.9° | 120.0° |
C17 | N16 | C14 | 117.1° | 120.6° |
C17 | N16 | C21 | 114.3° | 118.8° |
N16 | C17 | H7 | 108.2° | 109.6° |
N16 | C17 | H8 | 108.2° | 109.6° |
N06 | C07 | C08 | 121.4° | 119.7° |
N06 | C07 | N09 | 128.7° | 132.7° |
C07 | C08 | C11 | 105.4° | 106.1° |
C08 | C07 | N09 | 109.9° | 107.6° |
C08 | C11 | C12 | 132.3° | 127.0° |
C08 | C11 | C10 | 105.6° | 106.0° |
N16 | C14 | C12 | 125.0° | 119.9° |
C14 | N16 | C21 | 128.6° | 120.6° |
C14 | C12 | C11 | 125.3° | 120.0° |
C14 | C12 | O13 | 117.4° | 120.0° |
N16 | C21 | C20 | 118.7° | 108.6° |
N16 | C21 | C22 | 110.4° | 109.6° |
N16 | C21 | H13 | 108.5° | 109.8° |
C23 | N19 | C20 | 126.6° | 120.6° |
N19 | C23 | O24 | 121.2° | 120.0° |
N19 | C20 | C21 | 115.0° | 108.7° |
N19 | C20 | H11 | 108.1° | 109.6° |
N19 | C20 | H12 | 108.1° | 109.7° |
C07 | N09 | C10 | 108.8° | 110.9° |
C07 | N09 | H22 | 125.6° | 124.5° |
C12 | C11 | C10 | 122.0° | 127.0° |
C11 | C12 | O13 | 117.3° | 120.0° |
C11 | C10 | N09 | 110.3° | 109.5° |
C11 | C10 | H1 | 124.8° | 125.3° |
C20 | C21 | C22 | 103.0° | 109.6° |
C21 | C20 | H11 | 108.0° | 109.6° |
C21 | C20 | H12 | 108.1° | 109.6° |
C20 | C21 | H13 | 107.8° | 109.6° |
C22 | C21 | H13 | 107.9° | 109.6° |
C21 | C22 | H14 | 109.5° | 109.4° |
C21 | C22 | H15 | 109.5° | 109.5° |
C21 | C22 | H16 | 109.5° | 109.4° |
N09 | C10 | H1 | 124.9° | 125.2° |
C10 | N09 | H22 | 125.6° | 124.6° |
H2 | C01 | H3 | 109.5° | 109.5° |
H2 | C01 | H4 | 109.5° | 109.5° |
H3 | C01 | H4 | 109.5° | 109.5° |
H7 | C17 | H8 | 109.5° | 109.6° |
H9 | C18 | H10 | 109.4° | 109.8° |
H11 | C20 | H12 | 109.5° | 109.6° |
H14 | C22 | H15 | 109.5° | 109.5° |
H14 | C22 | H16 | 109.5° | 109.5° |
H15 | C22 | H16 | 109.4° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C01 | O02 | C03 | C04 | 30.8° | 0.1° |
C01 | O02 | C03 | C08 | 149.2° | 180.0° |
O02 | C01 | H2 | H3 | 120.0° | 120.0° |
O02 | C01 | H2 | H4 | 120.0° | 120.0° |
O02 | C01 | H3 | H4 | 120.0° | 120.0° |
C27 | C28 | C29 | H19 | 180.0° | 179.9° |
C28 | C27 | C26 | H18 | 180.0° | 180.0° |
C27 | C28 | C29 | C30 | 0.1° | 0.4° |
C28 | C27 | C26 | C25 | 0.1° | 0.0° |
C28 | C27 | C26 | H17 | 179.9° | 180.0° |
C27 | C28 | C29 | H20 | 179.9° | 180.0° |
C29 | C28 | C27 | C26 | 0.1° | 0.0° |
C28 | C29 | C30 | H20 | 180.0° | 179.6° |
C28 | C29 | C30 | C25 | 0.2° | 0.7° |
C29 | C28 | C27 | H18 | 179.9° | 180.0° |
C28 | C29 | C30 | H21 | 179.8° | 180.0° |
C27 | C26 | C25 | H17 | 180.0° | 179.9° |
C27 | C26 | C25 | C30 | 0.0° | 0.2° |
C27 | C26 | C25 | C23 | 179.6° | 180.0° |
C26 | C27 | C28 | H19 | 179.9° | 180.0° |
C29 | C30 | C25 | C26 | 0.1° | 0.6° |
C29 | C30 | C25 | H21 | 180.0° | 179.3° |
C29 | C30 | C25 | C23 | 179.4° | 179.6° |
C30 | C29 | C28 | H19 | 179.9° | 179.7° |
C05 | C04 | C03 | H5 | 180.0° | 180.0° |
C05 | C04 | C03 | O02 | 179.9° | 180.0° |
C04 | C05 | N06 | H6 | 180.0° | 180.0° |
C05 | C04 | C03 | C08 | 0.1° | 0.0° |
C04 | C05 | N06 | C07 | 0.4° | 0.0° |
C04 | C03 | O02 | C08 | 180.0° | 179.9° |
C03 | C04 | C05 | N06 | 0.3° | 0.0° |
C04 | C03 | C08 | C07 | 0.1° | 0.0° |
C04 | C03 | C08 | C11 | 179.4° | 180.0° |
C03 | C04 | C05 | H6 | 179.7° | 180.0° |
O02 | C03 | C08 | C07 | 179.9° | 180.0° |
O02 | C03 | C08 | C11 | 0.5° | 0.1° |
C03 | O02 | C01 | H2 | 180.0° | 60.0° |
C03 | O02 | C01 | H3 | 60.0° | 60.0° |
C03 | O02 | C01 | H4 | 60.0° | 180.0° |
O02 | C03 | C04 | H5 | 0.0° | 0.0° |
C26 | C25 | C30 | C23 | 179.6° | 179.7° |
C26 | C25 | C23 | N19 | 101.4° | 134.0° |
C26 | C25 | C23 | O24 | 78.8° | 46.1° |
C25 | C26 | C27 | H18 | 179.9° | 180.0° |
C26 | C25 | C30 | H21 | 179.9° | 180.0° |
C05 | N06 | C07 | C08 | 0.2° | 0.0° |
C05 | N06 | C07 | N09 | 179.9° | 179.8° |
N06 | C05 | C04 | H5 | 179.7° | 180.0° |
C03 | C08 | C07 | N06 | 0.1° | 0.0° |
C03 | C08 | C07 | C11 | 179.5° | 180.0° |
C03 | C08 | C07 | N09 | 179.9° | 179.9° |
C03 | C08 | C11 | C12 | 1.7° | 0.0° |
C03 | C08 | C11 | C10 | 179.9° | 179.8° |
C08 | C03 | C04 | H5 | 179.9° | 180.0° |
C30 | C25 | C23 | N19 | 78.1° | 46.3° |
C30 | C25 | C23 | O24 | 101.6° | 133.7° |
C30 | C25 | C26 | H17 | 180.0° | 179.7° |
C25 | C30 | C29 | H20 | 179.8° | 179.7° |
O15 | C14 | N16 | C17 | 0.4° | 174.4° |
O15 | C14 | N16 | C12 | 177.5° | 179.7° |
O15 | C14 | N16 | C21 | 178.6° | 5.6° |
O15 | C14 | C12 | C11 | 85.4° | 7.1° |
O15 | C14 | C12 | O13 | 94.5° | 172.8° |
C17 | C18 | N19 | H9 | 120.0° | 119.8° |
C17 | C18 | N19 | H10 | 120.0° | 119.7° |
C18 | C17 | N16 | H7 | 120.7° | 119.8° |
C18 | C17 | N16 | H8 | 120.7° | 120.0° |
C18 | C17 | N16 | C14 | 144.2° | 124.8° |
C18 | C17 | N16 | C21 | 36.6° | 55.2° |
C17 | C18 | N19 | C23 | 114.5° | 124.7° |
C17 | C18 | N19 | C20 | 65.3° | 55.1° |
C18 | C17 | H7 | H8 | 117.7° | 120.5° |
C17 | C18 | H9 | H10 | 120.1° | 120.4° |
C18 | N19 | C23 | C25 | 0.6° | 175.7° |
N19 | C18 | C17 | N16 | 60.9° | 49.4° |
C18 | N19 | C23 | C20 | 179.8° | 179.9° |
C18 | N19 | C23 | O24 | 179.6° | 4.3° |
C18 | N19 | C20 | C21 | 48.6° | 55.2° |
N19 | C18 | C17 | H7 | 178.4° | 169.1° |
N19 | C18 | C17 | H8 | 59.9° | 70.5° |
N19 | C18 | H9 | H10 | 120.1° | 120.4° |
C18 | N19 | C20 | H11 | 169.4° | 64.6° |
C18 | N19 | C20 | H12 | 72.2° | 175.0° |
C25 | C23 | N19 | O24 | 179.7° | 180.0° |
C25 | C23 | N19 | C20 | 179.2° | 4.1° |
C23 | C25 | C26 | H17 | 0.4° | 0.1° |
C23 | C25 | C30 | H21 | 0.5° | 0.3° |
C17 | N16 | C14 | C21 | 179.0° | 180.0° |
C17 | N16 | C14 | C12 | 178.0° | 6.0° |
C17 | N16 | C21 | C20 | 19.9° | 55.2° |
C17 | N16 | C21 | C22 | 138.4° | 175.0° |
N16 | C17 | H7 | H8 | 117.8° | 120.3° |
N16 | C17 | C18 | H9 | 179.2° | 169.2° |
N16 | C17 | C18 | H10 | 59.1° | 70.3° |
C17 | N16 | C21 | H13 | 103.5° | 64.6° |
N06 | C07 | C08 | N09 | 180.0° | 179.8° |
N06 | C07 | C08 | C11 | 179.6° | 180.0° |
N06 | C07 | N09 | C10 | 179.9° | 179.9° |
C07 | N06 | C05 | H6 | 179.6° | 180.0° |
N06 | C07 | N09 | H22 | 0.1° | 0.2° |
C07 | C08 | C11 | C12 | 178.9° | 180.0° |
C07 | C08 | C11 | C10 | 0.5° | 0.2° |
C08 | C07 | N09 | C10 | 0.1° | 0.1° |
C08 | C07 | N09 | H22 | 179.9° | 180.0° |
C08 | C11 | C12 | C14 | 30.8° | 179.7° |
C11 | C08 | C07 | N09 | 0.4° | 0.2° |
C08 | C11 | C12 | C10 | 178.2° | 179.7° |
C08 | C11 | C12 | O13 | 149.1° | 0.3° |
C08 | C11 | C10 | N09 | 0.5° | 0.2° |
C08 | C11 | C10 | H1 | 179.5° | 179.7° |
N16 | C14 | C12 | C11 | 97.1° | 172.5° |
N16 | C14 | C12 | O13 | 83.0° | 7.5° |
C14 | N16 | C21 | C20 | 161.1° | 124.8° |
C14 | N16 | C21 | C22 | 42.6° | 5.0° |
C14 | N16 | C17 | H7 | 23.5° | 5.0° |
C14 | N16 | C17 | H8 | 95.0° | 115.3° |
C14 | N16 | C21 | H13 | 75.5° | 115.4° |
C12 | C14 | N16 | C21 | 1.0° | 174.0° |
C14 | C12 | C11 | O13 | 179.9° | 179.9° |
C14 | C12 | C11 | C10 | 151.0° | 0.1° |
N16 | C21 | C20 | N19 | 26.2° | 49.4° |
N16 | C21 | C20 | C22 | 122.3° | 119.7° |
N16 | C21 | C20 | H13 | 123.8° | 119.9° |
N16 | C21 | C22 | H13 | 118.4° | 120.5° |
C21 | N16 | C17 | H7 | 157.3° | 175.0° |
C21 | N16 | C17 | H8 | 84.1° | 64.7° |
N16 | C21 | C20 | H11 | 147.0° | 70.3° |
N16 | C21 | C20 | H12 | 94.6° | 169.4° |
N16 | C21 | C22 | H14 | 180.0° | 53.3° |
N16 | C21 | C22 | H15 | 60.0° | 66.8° |
N16 | C21 | C22 | H16 | 60.0° | 173.2° |
C23 | N19 | C20 | C21 | 131.2° | 124.7° |
C23 | N19 | C18 | H9 | 5.4° | 4.9° |
C23 | N19 | C18 | H10 | 125.5° | 115.6° |
C23 | N19 | C20 | H11 | 10.4° | 115.5° |
C23 | N19 | C20 | H12 | 108.0° | 4.8° |
C20 | N19 | C23 | O24 | 0.6° | 175.8° |
N19 | C20 | C21 | H11 | 120.8° | 119.8° |
N19 | C20 | C21 | H12 | 120.8° | 119.9° |
N19 | C20 | C21 | C22 | 148.5° | 169.2° |
C20 | N19 | C18 | H9 | 174.7° | 174.9° |
C20 | N19 | C18 | H10 | 54.7° | 64.6° |
N19 | C20 | H11 | H12 | 117.5° | 120.5° |
N19 | C20 | C21 | H13 | 97.6° | 70.5° |
C07 | N09 | C10 | C11 | 0.3° | 0.1° |
C07 | N09 | C10 | H22 | 180.0° | 180.0° |
C07 | N09 | C10 | H1 | 179.7° | 179.8° |
C12 | C11 | C10 | N09 | 179.1° | 180.0° |
C12 | C11 | C10 | H1 | 0.9° | 0.1° |
C10 | C11 | C12 | O13 | 29.0° | 180.0° |
C11 | C10 | N09 | H1 | 180.0° | 179.9° |
C11 | C10 | N09 | H22 | 179.7° | 179.9° |
C20 | C21 | C22 | H13 | 113.8° | 120.3° |
C21 | C20 | H11 | H12 | 117.5° | 120.3° |
C20 | C21 | C22 | H14 | 52.2° | 65.9° |
C20 | C21 | C22 | H15 | 67.8° | 174.1° |
C20 | C21 | C22 | H16 | 172.3° | 54.1° |
C22 | C21 | C20 | H11 | 90.6° | 49.4° |
C22 | C21 | C20 | H12 | 27.7° | 70.9° |
C21 | C22 | H14 | H15 | 120.0° | 120.0° |
C21 | C22 | H14 | H16 | 120.0° | 119.9° |
C21 | C22 | H15 | H16 | 120.0° | 120.0° |
H1 | C10 | N09 | H22 | 0.3° | 0.2° |
H2 | C01 | H3 | H4 | 120.0° | 120.0° |
H5 | C04 | C05 | H6 | 0.3° | 0.0° |
H7 | C17 | C18 | H9 | 58.5° | 71.1° |
H7 | C17 | C18 | H10 | 61.6° | 49.4° |
H8 | C17 | C18 | H9 | 60.1° | 49.3° |
H8 | C17 | C18 | H10 | 179.9° | 169.8° |
H11 | C20 | C21 | H13 | 23.2° | 169.8° |
H12 | C20 | C21 | H13 | 141.6° | 49.5° |
H13 | C21 | C22 | H14 | 61.6° | 173.8° |
H13 | C21 | C22 | H15 | 178.4° | 53.8° |
H13 | C21 | C22 | H16 | 58.5° | 66.3° |
H14 | C22 | H15 | H16 | 120.0° | 120.0° |
H17 | C26 | C27 | H18 | 0.1° | 0.0° |
H18 | C27 | C28 | H19 | 0.1° | 0.0° |
H19 | C28 | C29 | H20 | 0.1° | 0.1° |
H20 | C29 | C30 | H21 | 0.1° | 0.4° |